8-(2,2-dimethylpropyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 394896
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C22H34N4O3/c1-21(2,3)17-24-13-9-22(10-14-24)19(27)25(16-18-8-5-6-11-23-18)20(28)26(22)12-7-15-29-4/h5-6,8,11H,7,9-10,12-17H2,1-4H3
• InChIKey: XENHSVQZXBOYMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,2-dimethylpropyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-(2,2-dimethylpropyl)-1-(3-methoxypropyl)-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,2-dimethylpropyl)-1-(3-methoxypropyl)-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8931253
• LogD (pH = 7.4): -0.50269127
• Log P: 1.4756458
• Molar Refractivity: 112.3151 cm^3
• Polarizability: 43.918568 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -2.87
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 7